LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data    	data.streitz
  orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  2160 atoms

group    	type1 type 1
864 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
1296 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2

variable   	qcat equal 2.8
variable  	qani equal -${qcat}*count(type1)/count(type2)
variable  	qani equal -2.8*count(type1)/count(type2)
set   		group type1 charge ${qcat}
set   		group type1 charge 2.8
  864 settings made for charge
set   		group type2 charge ${qani}
set   		group type2 charge -1.86666666666667
  1296 settings made for charge
variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2

# Ewald sum for coul/streitz
#pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
#kspace_style  	ewald 1e-6

# Wolf sum for coul/streitz
pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy

pair_coeff   	* * coul/streitz AlO.streitz Al O
pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19

neighbor	1.0 bin
neigh_modify	every 10 delay 0 check yes
timestep        0.0004

thermo_style	custom step temp etotal pe evdwl ecoul elong                 c_q1 c_q2 v_qsum press spcpu
thermo_modify  	norm yes
thermo   	10

velocity  	all create 300.0 42128
fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix     	2 all nve

run    		100
Neighbor list info ...
  update every 10 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13
  ghost atom cutoff = 13
  binsize = 6.5, bins = 4 5 4
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair coul/streitz, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair eam/alloy, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (3) fix qeq/slater, perpetual, copy from (1)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU 
       0          300   -6.3403863   -6.3791464   -2.7952901   -3.5838563            0    2.8665317   -1.9110211 9.094947e-13   -25874.957            0 
      10    272.66672   -6.3403993    -6.375628   -2.7902909   -3.5853371            0    2.8636914   -1.9091276 -2.2737368e-12   -21564.553    5.2615137 
      20    220.54623   -6.3402616   -6.3687562   -2.7790072    -3.589749            0     2.863852   -1.9092346 9.094947e-13   -16449.483    5.6907174 
      30    180.22123   -6.3401053     -6.36339    -2.768798   -3.5945919            0    2.8639472   -1.9092981 4.5474735e-13   -12688.521    5.8240034 
      40    163.64074   -6.3399908   -6.3611332   -2.7648763   -3.5962569            0    2.8623043   -1.9082029            0   -12334.214    5.7924103 
      50    153.73807   -6.3399173   -6.3597803   -2.7667004   -3.5930799            0    2.8578231   -1.9052154 -2.7284841e-12   -13908.738    5.5609047 
      60    139.12639   -6.3398818    -6.357857   -2.7702921   -3.5875649            0    2.8524119   -1.9016079 9.094947e-13   -14717.539    5.8733718 
      70    134.93296   -6.3398533   -6.3572867   -2.7724725   -3.5848142            0    2.8499241   -1.8999494 -4.5474735e-13   -12982.215    5.8723225 
      80     160.3429   -6.3398152   -6.3605315   -2.7722306   -3.5883009            0    2.8528607   -1.9019071            0   -8388.8771    5.6759992 
      90    205.15422   -6.3397713   -6.3662773   -2.7693832    -3.596894            0    2.8599384   -1.9066256            0   -1208.0057    5.8210112 
     100    231.50845    -6.339741    -6.369652   -2.7640167   -3.6056353            0    2.8675277   -1.9116851 -4.5474735e-13    7331.3767    5.8173821 
Loop time of 17.5038 on 4 procs for 100 steps with 2160 atoms

Performance: 0.197 ns/day, 121.554 hours/ns, 5.713 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2231     | 8.2312     | 8.2384     |   0.2 | 47.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040039   | 0.046999   | 0.055306   |   2.5 |  0.27
Output  | 0.00074816 | 0.00099862 | 0.0017352  |   0.0 |  0.01
Modify  | 9.2234     | 9.2236     | 9.2237     |   0.0 | 52.69
Other   |            | 0.001126   |            |       |  0.01

Nlocal:    540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    8994 ave 8994 max 8994 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    294732 ave 294732 max 294732 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  589464 ave 589464 max 589464 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:17
